tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate

C44H54F2N2O4 — CID 68993683

IUPACtert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate
SMILESCC(C)CC[C@H]1CN(C(=O)OC(C)(C)C)C(C(OCc2ccccc2)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)CO1
InChIInChI=1S/C44H54F2N2O4/c1-32(2)21-22-39-29-48(43(49)52-44(3,4)5)41(31-50-39)42(51-30-35-19-13-8-14-20-35)40(25-36-23-37(45)26-38(46)24-36)47(27-33-15-9-6-10-16-33)28-34-17-11-7-12-18-34/h6-20,23-24,26,32,39-42H,21-22,25,27-31H2,1-5H3/t39-,40-,41?,42?/m0/s1
InChIKeyDZGWRHBSCWSILH-YZNAZWRISA-N
MW712.92 g/mol
LogP9.60
Rot. Bonds15

About tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate

tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate (PubChem CID 68993683) has the molecular formula C44H54F2N2O4 and a molecular weight of 712.92 g/mol. Its IUPAC name is tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate
PubChem CID68993683
Molecular FormulaC44H54F2N2O4
Molecular Weight712.92 g/mol
Exact Mass712.41
IUPAC Nametert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate
SMILESCC(C)CC[C@H]1CN(C(=O)OC(C)(C)C)C(C(OCc2ccccc2)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)CO1
InChIInChI=1S/C44H54F2N2O4/c1-32(2)21-22-39-29-48(43(49)52-44(3,4)5)41(31-50-39)42(51-30-35-19-13-8-14-20-35)40(25-36-23-37(45)26-38(46)24-36)47(27-33-15-9-6-10-16-33)28-34-17-11-7-12-18-34/h6-20,23-24,26,32,39-42H,21-22,25,27-31H2,1-5H3/t39-,40-,41?,42?/m0/s1
InChIKeyDZGWRHBSCWSILH-YZNAZWRISA-N
XLogP9.60
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.92
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate (CID 68993683) is tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate is CC(C)CC[C@H]1CN(C(=O)OC(C)(C)C)C(C(OCc2ccccc2)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)CO1.
What is the InChIKey of tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate?
The InChIKey is DZGWRHBSCWSILH-YZNAZWRISA-N. The full InChI is InChI=1S/C44H54F2N2O4/c1-32(2)21-22-39-29-48(43(49)52-44(3,4)5)41(31-50-39)42(51-30-35-19-13-8-14-20-35)40(25-36-23-37(45)26-38(46)24-36)47(27-33-15-9-6-10-16-33)28-34-17-11-7-12-18-34/h6-20,23-24,26,32,39-42H,21-22,25,27-31H2,1-5H3/t39-,40-,41?,42?/m0/s1.
What are the key properties of tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate?
tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate has a molecular weight of 712.92 g/mol, XLogP of 9.60, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-5-[(2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(3-methylbutyl)morpholine-4-carboxylate is sourced from PubChem (CID 68993683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).